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- W2912307874 abstract "The role of multimode T1⊗(e+t2) Jahn–Teller coupling effect on the anisotropic fragmentation of CF4+ in its X~2T1 electronic state is investigated theoretically via an ab initio quantum dynamics study. The potential energy surfaces up to two-dimensions of nuclear coordinates are established from extensive electronic structure calculations. A higher order (seventh-order) diabatic vibronic coupling model Hamiltonian is necessary to mimic the ab initio potentials and thereby constructed. The theoretical results are in good agreement with experimental observations. A detail analysis of the relevant static aspects and the vibrational progressions under the structureless and broad X~2T1 vibronic band of CF4+ are made. Present study suggests that the Jahn–Teller effect is operative before the dissociation of CF4 upon photoionisation and responsible for the experimentally measured anisotropic fragmentation in the X~2T1 electronic state of the title cation." @default.
- W2912307874 created "2019-02-21" @default.
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- W2912307874 date "2019-01-29" @default.
- W2912307874 modified "2023-09-25" @default.
- W2912307874 title "The Jahn–Teller effect in the ground electronic state of the tetrafluoromethane cation before dissociation: a promoter of the anisotropic fragmentation" @default.
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- W2912307874 doi "https://doi.org/10.1080/00268976.2019.1569270" @default.
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